Benzoic acid, 3,4,5-trimethoxy-, 2-((2-chloroethyl)ethylamino)ethyl ester, hydrochloride
Basic information
- CAS
54112-79-7- Standard SMILES
CC[NH+](CCCl)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.[Cl-]- InChIKey
UKBGDGXUYHKARF-UHFFFAOYSA-N- Molecular formula
- C16H25Cl2NO5
- Average molar mass
- 382.3 g/mol
- Monoisotopic mass
- 381.1109783
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-((2-chloroethyl)ethylamino)ethyl ester, hydrochloride
- IUPAC
- 2-chloroethyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium chloride
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 2-((2-chloroethyl)ethylamino)ethyl ester, hydrochloride54112-79-7RefChem:10790053,4,5-Trimethoxybenzoic acid 2-((2-chloroethyl)ethylamino)ethyl ester hydrochloride
Database identifiers
- CAS
54112-79-7- PubChem CID
- 41000
Properties
Computed structural properties
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 330
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